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CAS Number: 133-32-4

SMILES : O=C(O)CCCc(c(c(n1)ccc2)c2)c1

CHEM : 1H-Indole-3-butanoic acid

MOL FOR: C12 H13 N1 O2

MOL WT : 203.24

------------------------------ EPI SUMMARY (v4.10) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 2.84

Log Kow (Exper. database match) = 2.30

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 386.53 (Adapted Stein & Brown method)

Melting Pt (deg C): 141.38 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.8E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00024 (Modified Grain method)

MP (exp database): 124.5 deg C

Subcooled liquid VP: 1.76E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00235 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 1136

log Kow used: 2.30 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 250 mg/L (20 deg C)

Exper. Ref: TOMLIN,C (1994)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 226.09 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Pyrazoles/Pyrroles -acid

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.28E-011 atm-m3/mole (1.30E-006 Pa-m3/mole)

Group Method: 4.55E-012 atm-m3/mole (4.62E-007 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 4.237E-010 atm-m3/mole (4.293E-005 Pa-m3/mole)

VP: 1.8E-006 mm Hg (source: MPBPVP)

WS: 1.14E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.30 (exp database)

Log Kaw used: -9.281 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.581

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7781

Biowin2 (Non-Linear Model) : 0.7930

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0398 (weeks )

Biowin4 (Primary Survey Model) : 3.8715 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3729

Biowin6 (MITI Non-Linear Model): 0.2948

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4759

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.00235 Pa (1.76E-005 mm Hg)

Log Koa (Koawin est ): 11.581

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.00128

Octanol/air (Koa) model: 0.0935

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0441

Mackay model : 0.0928

Octanol/air (Koa) model: 0.882

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 203.9435 E-12 cm3/molecule-sec

Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.629 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0685 (Junge-Pankow, Mackay avg)

0.882 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 582.4 L/kg (MCI method)

Log Koc: 2.765 (MCI method)

Koc : 26.79 L/kg (Kow method)

Log Koc: 1.428 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3271 days (HL = 0.4709 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.285 (BCF = 19.3)

Log BAF Arnot-Gobas method (upper trophic) = 1.285 (BAF = 19.3)

log Kow used: 2.30 (expkow database)

Volatilization from Water:

Henry LC: 4.55E-012 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.834E+008 hours (7.644E+006 days)

Half-Life from Model Lake : 2.001E+009 hours (8.338E+007 days)

Removal In Wastewater Treatment:

Total removal: 2.64 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.54 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 8.25e-005 1.26 1000

Water 16.6 360 1000

Soil 83 720 1000

Sediment 0.37 3.24e+003 0

Persistence Time: 778 hr

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